Title: /Isobutene/Pd/100/1H C4H8toC4H9NT
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10267
Program: vasp 5.4.4
Author: Navarro-Ruiz, Javier: Cornu, Damien
Formula: C4H9Pd40
Calculation type: Frequencies
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.20
ISMEAR: 1
LDIPOL: T
IDIPOL: 3
NELECT: 425.0000
ENCUT: 400.00
EDIFF: 0.1E-06
POTIM: 0.0100

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 7.89
b = 7.89
c = 20.0
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
7.890000000 0.000000000 0.000000000
0.000000000 7.890000000 0.000000000
0.000000000 0.000000000 20.000000000
Nuclei charge

Coordinate type : Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z x y z
x y z Basis

MOLECULAR INFO

Kpoint list

Scheme - Gamma

5 5 1
0. 0. 0.

JOB |

Gibbs energy: -278.17451231 eV
E0: -278.11097148 eV
dE: -0.00008581458 eV
E-fermi: 0.2653 eV

Eigenvalues

Spin alpha

Kpoint

DOS

s
py pz px
dxy dyz dz2 dxz dx2
f1 f2 f3 f4 f5 f6 f7

Vibrational frequencies


Choose frequency:

Structure

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